Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Library for reading and writing chemistry files

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

QSARtuna: QSAR model building with the optuna framework

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Searching for structural similarities across billions of molecules in milliseconds

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Real time monitoring and visualization of Amber MD simulations

Python input file generators for Avogadro 2

A collection of notebooks and scripts for the prediction of follow-up compounds in

Documentation and development website for Avogadro2

All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

Data used for testing overreact. Includes data related to a manuscript in preparation.

ERC PTEROSOR website

Chef Mike's Nanome Plugin Cookbook

casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.

Gaussian software job automation. But can be modified for other computational softwares also.

A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)